MolNFT v1 · #100567 · protein
Thermomonospora curvata eccc (atpases 2 and 3) in complex with a signal sequence peptide
4N1A · Cell DIVISIONFTSK/SPOIIIE: “Thermomonospora curvata eccc (atpases 2 and 3) in complex with a signal sequence peptide”. X-ray diffraction, 2 ligands (ATP, MG), 20 pockets (best druggability 0.80). MolNFT v1 #100567 on GenesisL1: 3D…
- PDB
- 4N1A
- Type
- protein
- Length
- 2,243 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cell DIVISIONFTSK/SPOIIIE; Uncharacterized protein
- UniProt
- D1A4G7, D1A4H0
- Ligands
- ATP, MG
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 7 distinct chains · 31% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, E | Cell DIVISIONFTSK/SPOIIIE | protein | 555 | 33% helix, 22% strand | D1A4G7 |
| B | Cell DIVISIONFTSK/SPOIIIE | protein | 553 | 32% helix, 22% strand | D1A4G7 |
| C | Cell DIVISIONFTSK/SPOIIIE | protein | 554 | 26% helix, 20% strand | D1A4G7 |
| G | Uncharacterized protein | protein | 7 | 57% helix, 0% strand | D1A4H0 |
| H | Uncharacterized protein | protein | 6 | 50% helix, 0% strand | D1A4H0 |
| J | Uncharacterized protein | protein | 7 | 71% helix, 0% strand | D1A4H0 |
| K | Uncharacterized protein | protein | 6 | 0% helix, 0% strand | D1A4H0 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 6 copies · chains A, B, C
- MG · Magnesium ion · metal · 8 copies · chains A, B, C, E
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 860 | 0.80 | 0.83 | 82 | empty |
| 2 | 522 | 0.68 | 0.79 | 52 | empty |
| 3 | 467 | 0.63 | 0.77 | 55 | empty |
| 4 | 192 | 0.55 | 0.80 | 40 | empty |
| 5 | 143 | 0.51 | 0.80 | 31 | empty |
Interfaces
6 interfaces between chains.
- C–E · 1484 Ų buried · 14 hydrogen bonds · protein-protein
- A–B · 907 Ų buried · 8 hydrogen bonds · protein-protein
- A–G · 388 Ų buried · 3 hydrogen bonds · protein-protein
- C–J · 365 Ų buried · 2 hydrogen bonds · protein-protein
- B–H · 342 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4N1A · Thermomonospora curvata EccC (ATPases 2 and 3) in complex with a signal sequence peptide · the same entry in another collection · chain K against K, TM-score 1.00
- D1A4G7 · AlphaFold monomer V2.0 prediction for esx secretion system protein eccc (D1A4G7) · a predicted model of the same protein · chain E against A, TM-score 0.99
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt D1A4G7
- Every structure of UniProt D1A4H0
- Elsewhere: RCSB PDB 4N1A · PDBe 4N1A · UniProt D1A4G7 · UniProt D1A4H0
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